methyl (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate

C14H25N3O4 — CID 141256878

IUPACmethyl (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCN(CC)C[C@@H]1OC(C(=O)OC)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C14H25N3O4/c1-5-17(6-2)8-12-13(16-9(3)18)10(15)7-11(21-12)14(19)20-4/h7,10,12-13H,5-6,8,15H2,1-4H3,(H,16,18)/t10-,12-,13+/m0/s1
InChIKeyDRLAKKRDLAIJRY-WCFLWFBJSA-N
MW299.37 g/mol
LogP-0.38
Rot. Bonds6

About methyl (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 141256878) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID141256878
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Namemethyl (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCN(CC)C[C@@H]1OC(C(=O)OC)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C14H25N3O4/c1-5-17(6-2)8-12-13(16-9(3)18)10(15)7-11(21-12)14(19)20-4/h7,10,12-13H,5-6,8,15H2,1-4H3,(H,16,18)/t10-,12-,13+/m0/s1
InChIKeyDRLAKKRDLAIJRY-WCFLWFBJSA-N
XLogP-0.38
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate (CID 141256878) is methyl (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate is CCN(CC)C[C@@H]1OC(C(=O)OC)=C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of methyl (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is DRLAKKRDLAIJRY-WCFLWFBJSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-5-17(6-2)8-12-13(16-9(3)18)10(15)7-11(21-12)14(19)20-4/h7,10,12-13H,5-6,8,15H2,1-4H3,(H,16,18)/t10-,12-,13+/m0/s1.
What are the key properties of methyl (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 299.37 g/mol, XLogP of -0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 141256878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).